./iterations/neb0_image02_iter84_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:23:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.478- 5 1.64 6 1.64
2 0.541 0.476 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.664- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.96 7 1.66
5 0.330 0.243 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.265 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.121 0.651- 5 1.49
10 0.214 0.250 0.472- 5 1.49
11 0.665 0.260 0.322- 6 1.49
12 0.683 0.354 0.549- 6 1.49
13 0.120 0.496 0.737- 7 1.48
14 0.339 0.559 0.838- 7 1.49
15 0.390 0.681 0.356- 8 1.48
16 0.618 0.697 0.272- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.708 0.615- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468191580 0.237170210 0.477637610
0.540502610 0.475571730 0.374830630
0.330490900 0.375001530 0.663944740
0.280065170 0.634988360 0.599249490
0.329591120 0.243409190 0.565758820
0.594460180 0.331790930 0.431433870
0.265471830 0.517123100 0.714897930
0.530885300 0.639965480 0.378774980
0.324192250 0.121373400 0.650692770
0.213590930 0.249836760 0.472479980
0.665490170 0.260475000 0.321965630
0.682956250 0.354076030 0.549404930
0.120466840 0.495800680 0.737149930
0.338572260 0.558576440 0.837568650
0.390274390 0.680685170 0.356080890
0.617979080 0.697319880 0.272034740
0.577432750 0.690958020 0.511977070
0.339472490 0.708396070 0.615175330
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46819158 0.23717021 0.47763761
0.54050261 0.47557173 0.37483063
0.33049090 0.37500153 0.66394474
0.28006517 0.63498836 0.59924949
0.32959112 0.24340919 0.56575882
0.59446018 0.33179093 0.43143387
0.26547183 0.51712310 0.71489793
0.53088530 0.63996548 0.37877498
0.32419225 0.12137340 0.65069277
0.21359093 0.24983676 0.47247998
0.66549017 0.26047500 0.32196563
0.68295625 0.35407603 0.54940493
0.12046684 0.49580068 0.73714993
0.33857226 0.55857644 0.83756865
0.39027439 0.68068517 0.35608089
0.61797908 0.69731988 0.27203474
0.57743275 0.69095802 0.51197707
0.33947249 0.70839607 0.61517533
position of ions in cartesian coordinates (Angst):
4.68191580 2.37170210 4.77637610
5.40502610 4.75571730 3.74830630
3.30490900 3.75001530 6.63944740
2.80065170 6.34988360 5.99249490
3.29591120 2.43409190 5.65758820
5.94460180 3.31790930 4.31433870
2.65471830 5.17123100 7.14897930
5.30885300 6.39965480 3.78774980
3.24192250 1.21373400 6.50692770
2.13590930 2.49836760 4.72479980
6.65490170 2.60475000 3.21965630
6.82956250 3.54076030 5.49404930
1.20466840 4.95800680 7.37149930
3.38572260 5.58576440 8.37568650
3.90274390 6.80685170 3.56080890
6.17979080 6.97319880 2.72034740
5.77432750 6.90958020 5.11977070
3.39472490 7.08396070 6.15175330
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3652784E+03 (-0.1433030E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2701.58925830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92939601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00249436
eigenvalues EBANDS = -273.55845372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.27844454 eV
energy without entropy = 365.28093890 energy(sigma->0) = 365.27927600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3611381E+03 (-0.3464078E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2701.58925830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92939601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00489946
eigenvalues EBANDS = -634.70393477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.14035731 eV
energy without entropy = 4.13545785 energy(sigma->0) = 4.13872416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9985542E+02 (-0.9952620E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2701.58925830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92939601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01778964
eigenvalues EBANDS = -734.57224969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71506743 eV
energy without entropy = -95.73285707 energy(sigma->0) = -95.72099731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4481751E+01 (-0.4471098E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2701.58925830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92939601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02373564
eigenvalues EBANDS = -739.05994680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19681854 eV
energy without entropy = -100.22055418 energy(sigma->0) = -100.20473042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8677895E-01 (-0.8673422E-01)
number of electron 49.9999985 magnetization
augmentation part 2.6752798 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2701.58925830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92939601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02330468
eigenvalues EBANDS = -739.14629480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28359750 eV
energy without entropy = -100.30690218 energy(sigma->0) = -100.29136572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8626569E+01 (-0.3103689E+01)
number of electron 49.9999991 magnetization
augmentation part 2.1136360 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2804.76058795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68167549
PAW double counting = 3104.64847017 -3043.06591392
entropy T*S EENTRO = 0.01976956
eigenvalues EBANDS = -632.59002996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65702850 eV
energy without entropy = -91.67679806 energy(sigma->0) = -91.66361836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8227602E+00 (-0.1837099E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0253156 magnetization
Broyden mixing:
rms(total) = 0.48354E+00 rms(broyden)= 0.48348E+00
rms(prec ) = 0.59130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.1421 1.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2831.23812522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77846144
PAW double counting = 4734.06836466 -4672.60337078
entropy T*S EENTRO = 0.01848661
eigenvalues EBANDS = -607.26767316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83426833 eV
energy without entropy = -90.85275494 energy(sigma->0) = -90.84043054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3878391E+00 (-0.5579942E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0485153 magnetization
Broyden mixing:
rms(total) = 0.16916E+00 rms(broyden)= 0.16915E+00
rms(prec ) = 0.23175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2023 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2846.32693483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01127947
PAW double counting = 5439.57648060 -5378.11438128
entropy T*S EENTRO = 0.01753470
eigenvalues EBANDS = -593.01999597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44642919 eV
energy without entropy = -90.46396389 energy(sigma->0) = -90.45227409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9094575E-01 (-0.1394281E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0520120 magnetization
Broyden mixing:
rms(total) = 0.43254E-01 rms(broyden)= 0.43231E-01
rms(prec ) = 0.87287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
2.3764 1.1075 1.1075 1.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2862.67502970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05417591
PAW double counting = 5747.72030182 -5686.31491553
entropy T*S EENTRO = 0.01727826
eigenvalues EBANDS = -577.56688231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35548343 eV
energy without entropy = -90.37276169 energy(sigma->0) = -90.36124285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6464168E-02 (-0.4869440E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0409534 magnetization
Broyden mixing:
rms(total) = 0.32526E-01 rms(broyden)= 0.32512E-01
rms(prec ) = 0.55348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
2.2968 2.2968 0.9126 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2871.76563068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43170460
PAW double counting = 5782.24892808 -5720.85815538
entropy T*S EENTRO = 0.01678280
eigenvalues EBANDS = -568.83223680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34901927 eV
energy without entropy = -90.36580207 energy(sigma->0) = -90.35461353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3744754E-02 (-0.7561070E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0434713 magnetization
Broyden mixing:
rms(total) = 0.14186E-01 rms(broyden)= 0.14184E-01
rms(prec ) = 0.32921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
2.6989 1.9276 1.0207 1.2149 1.2369 1.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2872.85271058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38031646
PAW double counting = 5728.07531988 -5666.65052014
entropy T*S EENTRO = 0.01670821
eigenvalues EBANDS = -567.73146596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35276402 eV
energy without entropy = -90.36947223 energy(sigma->0) = -90.35833342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3443483E-02 (-0.7243999E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0476671 magnetization
Broyden mixing:
rms(total) = 0.13359E-01 rms(broyden)= 0.13349E-01
rms(prec ) = 0.23625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
2.6985 2.5810 0.9524 1.1386 1.1386 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2875.35438713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45264253
PAW double counting = 5727.07206786 -5665.63416732
entropy T*S EENTRO = 0.01675140
eigenvalues EBANDS = -565.31870297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35620750 eV
energy without entropy = -90.37295890 energy(sigma->0) = -90.36179130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2593601E-02 (-0.1533488E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0465379 magnetization
Broyden mixing:
rms(total) = 0.78665E-02 rms(broyden)= 0.78653E-02
rms(prec ) = 0.15209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
3.4240 2.4964 2.1632 0.9345 1.0949 1.0949 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2876.14357082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43465976
PAW double counting = 5708.06865113 -5646.62740493
entropy T*S EENTRO = 0.01658662
eigenvalues EBANDS = -564.51731097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35880110 eV
energy without entropy = -90.37538772 energy(sigma->0) = -90.36432998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3162424E-02 (-0.1432518E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0450773 magnetization
Broyden mixing:
rms(total) = 0.58649E-02 rms(broyden)= 0.58619E-02
rms(prec ) = 0.93415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
4.3863 2.4313 2.4313 1.1422 1.1422 1.0546 0.8779 0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2877.69817288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47456980
PAW double counting = 5720.17523656 -5658.73458551
entropy T*S EENTRO = 0.01644838
eigenvalues EBANDS = -563.00504801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36196353 eV
energy without entropy = -90.37841191 energy(sigma->0) = -90.36744632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2283195E-02 (-0.3784688E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0441454 magnetization
Broyden mixing:
rms(total) = 0.45097E-02 rms(broyden)= 0.45086E-02
rms(prec ) = 0.66595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
5.2400 2.6928 2.2851 1.4773 1.0699 1.0699 1.0899 1.0899 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.20716344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48708605
PAW double counting = 5724.50424084 -5663.06658259
entropy T*S EENTRO = 0.01645924
eigenvalues EBANDS = -562.50787493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36424672 eV
energy without entropy = -90.38070596 energy(sigma->0) = -90.36973314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1447644E-02 (-0.7223690E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0460503 magnetization
Broyden mixing:
rms(total) = 0.33984E-02 rms(broyden)= 0.33943E-02
rms(prec ) = 0.47661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8873
5.9401 2.9840 2.6188 1.8527 1.0344 1.0344 1.1520 1.1520 1.1905 0.9050
0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.09386804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46975974
PAW double counting = 5717.73676203 -5656.29478266
entropy T*S EENTRO = 0.01648932
eigenvalues EBANDS = -562.60964288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36569437 eV
energy without entropy = -90.38218369 energy(sigma->0) = -90.37119081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.8782595E-03 (-0.1665149E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0460096 magnetization
Broyden mixing:
rms(total) = 0.21016E-02 rms(broyden)= 0.21012E-02
rms(prec ) = 0.26693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8489
6.3721 3.0354 2.5114 2.0535 1.0259 1.0259 1.1410 1.1410 1.1027 0.9393
0.9393 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.18279044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47080533
PAW double counting = 5720.51074529 -5659.06945175
entropy T*S EENTRO = 0.01644053
eigenvalues EBANDS = -562.52190971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36657263 eV
energy without entropy = -90.38301316 energy(sigma->0) = -90.37205280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1502227E-03 (-0.4648794E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0457796 magnetization
Broyden mixing:
rms(total) = 0.10487E-02 rms(broyden)= 0.10482E-02
rms(prec ) = 0.14243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
6.6516 3.1899 2.4345 2.4345 1.4865 1.0366 1.0366 1.1552 1.1552 1.0792
1.0792 0.8992 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.16204682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46961914
PAW double counting = 5720.70323637 -5659.26196950
entropy T*S EENTRO = 0.01644012
eigenvalues EBANDS = -562.54159028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36672285 eV
energy without entropy = -90.38316297 energy(sigma->0) = -90.37220289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2069160E-03 (-0.3581145E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0454766 magnetization
Broyden mixing:
rms(total) = 0.38138E-03 rms(broyden)= 0.38041E-03
rms(prec ) = 0.58247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
7.3515 4.0789 2.6468 2.2766 1.6918 1.0226 1.0226 1.1053 1.1053 1.0757
1.0757 0.9569 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.16104458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46979772
PAW double counting = 5721.95362612 -5660.51261043
entropy T*S EENTRO = 0.01642953
eigenvalues EBANDS = -562.54271624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36692976 eV
energy without entropy = -90.38335929 energy(sigma->0) = -90.37240627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4445079E-04 (-0.3838522E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0454283 magnetization
Broyden mixing:
rms(total) = 0.47084E-03 rms(broyden)= 0.47075E-03
rms(prec ) = 0.60966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
7.4998 4.0684 2.6261 2.1225 2.1225 1.2150 1.2150 1.0712 1.0712 1.1820
1.1820 0.9448 0.9448 0.9702 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.16092370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46992304
PAW double counting = 5722.22211494 -5660.78120309
entropy T*S EENTRO = 0.01642891
eigenvalues EBANDS = -562.54290242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36697422 eV
energy without entropy = -90.38340312 energy(sigma->0) = -90.37245052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4698224E-04 (-0.6339415E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0454032 magnetization
Broyden mixing:
rms(total) = 0.39238E-03 rms(broyden)= 0.39227E-03
rms(prec ) = 0.50055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
7.7907 4.6593 2.7779 2.7779 2.1189 1.6476 1.0435 1.0435 1.1468 1.1468
1.1128 1.1128 0.9186 0.9186 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.15857781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47016139
PAW double counting = 5721.62272633 -5660.18190796
entropy T*S EENTRO = 0.01643299
eigenvalues EBANDS = -562.54544425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36702120 eV
energy without entropy = -90.38345419 energy(sigma->0) = -90.37249886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1598245E-04 (-0.4000748E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0454717 magnetization
Broyden mixing:
rms(total) = 0.25971E-03 rms(broyden)= 0.25961E-03
rms(prec ) = 0.32409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
7.8015 4.6813 2.8192 2.8192 2.1089 1.8222 1.0633 1.0633 1.0867 1.0867
1.0980 1.0980 0.9458 0.9458 0.9007 0.9007 0.7249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.14050622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46920380
PAW double counting = 5721.05655561 -5659.61554927
entropy T*S EENTRO = 0.01643505
eigenvalues EBANDS = -562.56276428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36703718 eV
energy without entropy = -90.38347223 energy(sigma->0) = -90.37251553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1457602E-05 (-0.2461156E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0454717 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.77443692
-Hartree energ DENC = -2878.13816987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46901753
PAW double counting = 5721.00031221 -5659.55925911
entropy T*S EENTRO = 0.01643427
eigenvalues EBANDS = -562.56496179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36703864 eV
energy without entropy = -90.38347291 energy(sigma->0) = -90.37251673
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6333 2 -79.6377 3 -79.6842 4 -79.6665 5 -93.1184
6 -93.0604 7 -93.0324 8 -92.7057 9 -39.6713 10 -39.6345
11 -39.6113 12 -39.5749 13 -39.6230 14 -39.7098 15 -39.6270
16 -39.6184 17 -39.7207 18 -44.1745
E-fermi : -5.7415 XC(G=0): -2.6465 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2601 2.00000
2 -24.0179 2.00000
3 -23.6552 2.00000
4 -23.3230 2.00000
5 -14.0507 2.00000
6 -13.4343 2.00000
7 -12.5821 2.00000
8 -11.5566 2.00000
9 -10.4951 2.00000
10 -9.8602 2.00000
11 -9.4365 2.00000
12 -9.3427 2.00000
13 -8.9361 2.00000
14 -8.5931 2.00000
15 -8.5037 2.00000
16 -8.1976 2.00000
17 -7.8305 2.00000
18 -7.5889 2.00000
19 -7.1020 2.00000
20 -6.9019 2.00000
21 -6.8125 2.00000
22 -6.4383 2.00001
23 -6.3050 2.00050
24 -6.1441 2.01535
25 -5.9036 1.98519
26 0.0028 0.00000
27 0.0798 0.00000
28 0.5960 0.00000
29 0.6361 0.00000
30 0.7135 0.00000
31 1.1804 0.00000
32 1.3767 0.00000
33 1.5407 0.00000
34 1.5851 0.00000
35 1.7783 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2607 2.00000
2 -24.0183 2.00000
3 -23.6556 2.00000
4 -23.3235 2.00000
5 -14.0509 2.00000
6 -13.4345 2.00000
7 -12.5826 2.00000
8 -11.5571 2.00000
9 -10.4945 2.00000
10 -9.8605 2.00000
11 -9.4381 2.00000
12 -9.3437 2.00000
13 -8.9360 2.00000
14 -8.5935 2.00000
15 -8.5033 2.00000
16 -8.1978 2.00000
17 -7.8315 2.00000
18 -7.5894 2.00000
19 -7.1044 2.00000
20 -6.9033 2.00000
21 -6.8138 2.00000
22 -6.4397 2.00001
23 -6.3066 2.00048
24 -6.1396 2.01650
25 -5.9079 1.99539
26 0.0662 0.00000
27 0.1718 0.00000
28 0.5277 0.00000
29 0.6968 0.00000
30 0.7449 0.00000
31 0.9547 0.00000
32 1.3114 0.00000
33 1.4680 0.00000
34 1.6467 0.00000
35 1.7674 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2607 2.00000
2 -24.0184 2.00000
3 -23.6556 2.00000
4 -23.3235 2.00000
5 -14.0503 2.00000
6 -13.4343 2.00000
7 -12.5846 2.00000
8 -11.5573 2.00000
9 -10.4917 2.00000
10 -9.8599 2.00000
11 -9.4363 2.00000
12 -9.3477 2.00000
13 -8.9356 2.00000
14 -8.5931 2.00000
15 -8.5076 2.00000
16 -8.1992 2.00000
17 -7.8329 2.00000
18 -7.5882 2.00000
19 -7.1026 2.00000
20 -6.9006 2.00000
21 -6.8095 2.00000
22 -6.4443 2.00001
23 -6.3040 2.00051
24 -6.1441 2.01534
25 -5.8980 1.97083
26 -0.0012 0.00000
27 0.1175 0.00000
28 0.5089 0.00000
29 0.6475 0.00000
30 0.9827 0.00000
31 1.0055 0.00000
32 1.1092 0.00000
33 1.5564 0.00000
34 1.6026 0.00000
35 1.6652 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2607 2.00000
2 -24.0184 2.00000
3 -23.6556 2.00000
4 -23.3234 2.00000
5 -14.0510 2.00000
6 -13.4344 2.00000
7 -12.5827 2.00000
8 -11.5573 2.00000
9 -10.4949 2.00000
10 -9.8610 2.00000
11 -9.4380 2.00000
12 -9.3426 2.00000
13 -8.9361 2.00000
14 -8.5930 2.00000
15 -8.5041 2.00000
16 -8.1980 2.00000
17 -7.8317 2.00000
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19 -7.1044 2.00000
20 -6.8998 2.00000
21 -6.8136 2.00000
22 -6.4400 2.00001
23 -6.3059 2.00049
24 -6.1447 2.01519
25 -5.9049 1.98839
26 0.0734 0.00000
27 0.1599 0.00000
28 0.5045 0.00000
29 0.6851 0.00000
30 0.7207 0.00000
31 1.0686 0.00000
32 1.2510 0.00000
33 1.4801 0.00000
34 1.6373 0.00000
35 1.6932 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2606 2.00000
2 -24.0184 2.00000
3 -23.6556 2.00000
4 -23.3234 2.00000
5 -14.0503 2.00000
6 -13.4343 2.00000
7 -12.5847 2.00000
8 -11.5571 2.00000
9 -10.4908 2.00000
10 -9.8598 2.00000
11 -9.4374 2.00000
12 -9.3482 2.00000
13 -8.9349 2.00000
14 -8.5930 2.00000
15 -8.5069 2.00000
16 -8.1987 2.00000
17 -7.8334 2.00000
18 -7.5879 2.00000
19 -7.1038 2.00000
20 -6.9016 2.00000
21 -6.8098 2.00000
22 -6.4448 2.00001
23 -6.3051 2.00050
24 -6.1386 2.01677
25 -5.9018 1.98082
26 0.0372 0.00000
27 0.1907 0.00000
28 0.5818 0.00000
29 0.6614 0.00000
30 0.8341 0.00000
31 1.0719 0.00000
32 1.1879 0.00000
33 1.3312 0.00000
34 1.5166 0.00000
35 1.6227 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2605 2.00000
2 -24.0183 2.00000
3 -23.6556 2.00000
4 -23.3236 2.00000
5 -14.0503 2.00000
6 -13.4341 2.00000
7 -12.5847 2.00000
8 -11.5575 2.00000
9 -10.4912 2.00000
10 -9.8604 2.00000
11 -9.4372 2.00000
12 -9.3471 2.00000
13 -8.9350 2.00000
14 -8.5924 2.00000
15 -8.5076 2.00000
16 -8.1990 2.00000
17 -7.8335 2.00000
18 -7.5884 2.00000
19 -7.1039 2.00000
20 -6.8981 2.00000
21 -6.8096 2.00000
22 -6.4453 2.00001
23 -6.3045 2.00051
24 -6.1439 2.01539
25 -5.8982 1.97134
26 0.0650 0.00000
27 0.1697 0.00000
28 0.4891 0.00000
29 0.6923 0.00000
30 0.8294 0.00000
31 1.0366 0.00000
32 1.2005 0.00000
33 1.4301 0.00000
34 1.5258 0.00000
35 1.6859 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2607 2.00000
2 -24.0183 2.00000
3 -23.6555 2.00000
4 -23.3236 2.00000
5 -14.0510 2.00000
6 -13.4344 2.00000
7 -12.5828 2.00000
8 -11.5572 2.00000
9 -10.4940 2.00000
10 -9.8608 2.00000
11 -9.4390 2.00000
12 -9.3431 2.00000
13 -8.9356 2.00000
14 -8.5929 2.00000
15 -8.5032 2.00000
16 -8.1976 2.00000
17 -7.8322 2.00000
18 -7.5896 2.00000
19 -7.1061 2.00000
20 -6.9007 2.00000
21 -6.8138 2.00000
22 -6.4406 2.00001
23 -6.3068 2.00048
24 -6.1393 2.01658
25 -5.9082 1.99626
26 0.0872 0.00000
27 0.2584 0.00000
28 0.5838 0.00000
29 0.6489 0.00000
30 0.8402 0.00000
31 0.9697 0.00000
32 1.2190 0.00000
33 1.3391 0.00000
34 1.4858 0.00000
35 1.6727 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2603 2.00000
2 -24.0178 2.00000
3 -23.6551 2.00000
4 -23.3232 2.00000
5 -14.0501 2.00000
6 -13.4340 2.00000
7 -12.5845 2.00000
8 -11.5569 2.00000
9 -10.4901 2.00000
10 -9.8599 2.00000
11 -9.4381 2.00000
12 -9.3474 2.00000
13 -8.9341 2.00000
14 -8.5919 2.00000
15 -8.5063 2.00000
16 -8.1983 2.00000
17 -7.8336 2.00000
18 -7.5875 2.00000
19 -7.1050 2.00000
20 -6.8987 2.00000
21 -6.8091 2.00000
22 -6.4455 2.00001
23 -6.3047 2.00050
24 -6.1380 2.01693
25 -5.9014 1.97972
26 0.0895 0.00000
27 0.2350 0.00000
28 0.5778 0.00000
29 0.6064 0.00000
30 0.9357 0.00000
31 1.1270 0.00000
32 1.1838 0.00000
33 1.3317 0.00000
34 1.4924 0.00000
35 1.6422 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.670 -16.749 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.749 20.551 0.060 0.026 -0.008 -0.076 -0.032 0.010
-0.047 0.060 -10.242 0.013 -0.037 12.650 -0.017 0.050
-0.020 0.026 0.013 -10.242 0.062 -0.017 12.650 -0.083
0.006 -0.008 -0.037 0.062 -10.330 0.050 -0.083 12.768
0.059 -0.076 12.650 -0.017 0.050 -15.544 0.023 -0.067
0.025 -0.032 -0.017 12.650 -0.083 0.023 -15.544 0.111
-0.008 0.010 0.050 -0.083 12.768 -0.067 0.111 -15.702
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.165 0.069 -0.021 0.067 0.028 -0.008
0.571 0.140 0.154 0.065 -0.020 0.031 0.013 -0.004
0.165 0.154 2.275 -0.026 0.074 0.285 -0.018 0.051
0.069 0.065 -0.026 2.288 -0.121 -0.018 0.287 -0.085
-0.021 -0.020 0.074 -0.121 2.450 0.051 -0.085 0.406
0.067 0.031 0.285 -0.018 0.051 0.040 -0.005 0.015
0.028 0.013 -0.018 0.287 -0.085 -0.005 0.042 -0.024
-0.008 -0.004 0.051 -0.085 0.406 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.50010 1069.24465 -129.97223 -48.97586 -49.64798 -589.89746
Hartree 729.39295 1461.49687 687.26919 -58.08906 -34.49791 -435.09508
E(xc) -204.38364 -203.43041 -204.49198 0.11178 0.00828 -0.26185
Local -1282.98784 -3075.21372 -1153.20680 116.73546 85.33683 1016.93506
n-local 17.13257 16.30237 15.59786 0.32074 -0.47109 -0.25120
augment 7.53480 6.02881 8.25402 -0.68960 -0.02643 0.23172
Kinetic 754.83358 715.16260 766.16690 -9.02769 -0.68389 8.12911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4446310 -2.8757795 -2.8499948 0.3857598 0.0178004 -0.2096997
in kB -3.9167324 -4.6075086 -4.5661971 0.6180556 0.0285194 -0.3359762
external PRESSURE = -4.3634794 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.377E+02 0.189E+03 0.601E+02 0.403E+02 -.208E+03 -.683E+02 -.257E+01 0.193E+02 0.822E+01 -.162E-03 -.261E-03 0.357E-03
-.486E+02 -.423E+02 0.135E+03 0.397E+02 0.382E+02 -.147E+03 0.895E+01 0.405E+01 0.123E+02 0.584E-03 0.373E-03 0.258E-03
0.193E+02 0.531E+02 -.141E+03 -.654E+01 -.551E+02 0.150E+03 -.127E+02 0.197E+01 -.960E+01 -.456E-03 -.344E-03 -.881E-05
0.104E+03 -.140E+03 0.427E+02 -.127E+03 0.132E+03 -.718E+02 0.229E+02 0.789E+01 0.292E+02 -.507E-03 0.482E-03 -.945E-04
0.114E+03 0.135E+03 -.633E+01 -.117E+03 -.138E+03 0.598E+01 0.272E+01 0.220E+01 0.328E+00 -.643E-03 -.636E-03 0.112E-03
-.165E+03 0.618E+02 0.267E+02 0.169E+03 -.626E+02 -.261E+02 -.356E+01 0.738E+00 -.512E+00 0.953E-03 -.799E-03 0.317E-03
0.846E+02 -.384E+02 -.147E+03 -.864E+02 0.400E+02 0.150E+03 0.173E+01 -.161E+01 -.310E+01 -.327E-03 0.915E-03 -.158E-03
-.324E+02 -.144E+03 0.475E+02 0.318E+02 0.148E+03 -.477E+02 0.674E+00 -.362E+01 0.220E+00 -.834E-04 0.138E-02 0.733E-04
0.108E+02 0.424E+02 -.265E+02 -.109E+02 -.450E+02 0.283E+02 0.115E+00 0.259E+01 -.182E+01 -.603E-04 -.624E-04 -.172E-05
0.446E+02 0.141E+02 0.277E+02 -.471E+02 -.140E+02 -.297E+02 0.245E+01 -.131E+00 0.199E+01 -.307E-04 -.558E-04 0.652E-04
-.332E+02 0.256E+02 0.347E+02 0.347E+02 -.271E+02 -.370E+02 -.152E+01 0.153E+01 0.235E+01 0.762E-04 -.835E-04 -.939E-05
-.432E+02 0.170E+01 -.305E+02 0.451E+02 -.121E+01 0.329E+02 -.186E+01 -.454E+00 -.249E+01 0.899E-04 -.375E-04 0.402E-04
0.486E+02 0.978E+00 -.204E+02 -.518E+02 -.143E+01 0.209E+02 0.314E+01 0.448E+00 -.476E+00 -.255E-04 0.245E-04 0.912E-05
-.118E+02 -.158E+02 -.468E+02 0.133E+02 0.166E+02 0.495E+02 -.155E+01 -.866E+00 -.262E+01 -.195E-04 0.625E-04 0.447E-04
0.281E+02 -.259E+02 0.240E+02 -.312E+02 0.268E+02 -.245E+02 0.307E+01 -.842E+00 0.459E+00 0.389E-04 0.921E-04 0.345E-04
-.247E+02 -.250E+02 0.307E+02 0.266E+02 0.262E+02 -.329E+02 -.180E+01 -.120E+01 0.222E+01 -.222E-04 0.848E-04 0.148E-04
-.248E+02 -.286E+02 -.245E+02 0.258E+02 0.296E+02 0.271E+02 -.976E+00 -.102E+01 -.266E+01 -.338E-04 0.796E-04 -.256E-04
-.467E+02 -.878E+02 -.187E+02 0.524E+02 0.950E+02 0.201E+02 -.531E+01 -.678E+01 -.123E+01 -.358E-03 -.330E-03 -.835E-04
-----------------------------------------------------------------------------------------------
-.138E+02 -.243E+02 -.327E+02 0.711E-13 -.995E-13 0.178E-13 0.138E+02 0.243E+02 0.327E+02 -.986E-03 0.885E-03 0.944E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68192 2.37170 4.77638 -0.043084 0.003009 0.012136
5.40503 4.75572 3.74831 0.034845 0.000643 -0.040557
3.30491 3.75002 6.63945 0.017656 0.030120 0.012391
2.80065 6.34988 5.99249 -0.472999 -0.546534 0.026460
3.29591 2.43409 5.65759 0.002136 0.005598 -0.016385
5.94460 3.31791 4.31434 0.036847 -0.007965 0.021273
2.65472 5.17123 7.14898 0.020189 0.025742 -0.106556
5.30885 6.39965 3.78775 0.101954 -0.030018 -0.011965
3.24192 1.21373 6.50693 0.012554 0.000774 -0.007534
2.13591 2.49837 4.72480 -0.002158 0.006690 0.008650
6.65490 2.60475 3.21966 -0.034513 0.009409 0.017744
6.82956 3.54076 5.49405 0.017373 0.036227 -0.016914
1.20467 4.95801 7.37150 -0.067038 -0.003963 0.034556
3.38572 5.58576 8.37569 -0.000310 -0.011967 0.059607
3.90274 6.80685 3.56081 -0.056228 0.059643 -0.074482
6.17979 6.97320 2.72035 0.030180 -0.014104 0.013974
5.77433 6.90958 5.11977 -0.020121 0.005645 -0.041827
3.39472 7.08396 6.15175 0.422718 0.431052 0.109430
-----------------------------------------------------------------------------------
total drift: 0.003398 -0.012274 -0.006289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3670386376 eV
energy without entropy= -90.3834729119 energy(sigma->0) = -90.37251673
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.234 2.978 0.005 4.217
4 1.244 2.954 0.011 4.209
5 0.671 0.956 0.306 1.934
6 0.671 0.958 0.309 1.937
7 0.673 0.961 0.299 1.934
8 0.687 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.75 1.14 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.893
User time (sec): 159.954
System time (sec): 0.940
Elapsed time (sec): 161.053
Maximum memory used (kb): 891528.
Average memory used (kb): N/A
Minor page faults: 173816
Major page faults: 0
Voluntary context switches: 3064